GENERAL INFO

Title: 000283583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H26O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1308.41907977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7467 -1.4498 2.7442 3.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8596 -192.2271 -193.6791 -4.8405 3.0056 12.2382

JOB |

Energies

Energy Value Units
SCF Done: -1308.41897756 Eh
Zero-point correction 0.475671 Eh
Thermal correction to Energy 0.502611 Eh
Thermal correction to Enthalpy 0.503556 Eh
Thermal correction to Gibbs Free Energy 0.417060 Eh
Sum of electronic and zero-point Energies -1307.943306 Eh
Sum of electronic and thermal Energies -1307.916366 Eh
Sum of electronic and thermal Enthalpies -1307.915422 Eh
Sum of electronic and thermal Free Energies -1308.001918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8590 1.5598 -2.6064 3.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9938 -193.0052 -192.6299 5.1260 -3.5823 11.9727

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